tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol

C24H45N3O5Si — CID 172962502

IUPACtert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol
SMILESCCO.C[C@@H](NC(CO[Si](C)(C)C(C)(C)C)c1ccc(/C(N)=N/O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O4Si.C2H6O/c1-15(20(26)29-21(2,3)4)24-18(14-28-30(8,9)22(5,6)7)16-10-12-17(13-11-16)19(23)25-27;1-2-3/h10-13,15,18,24,27H,14H2,1-9H3,(H2,23,25);3H,2H2,1H3/t15-,18?;/m1./s1
InChIKeyCBLLCBFKROCTPO-BARLLYERSA-N
MW483.73 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol

tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol (PubChem CID 172962502) has the molecular formula C24H45N3O5Si and a molecular weight of 483.73 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol
PubChem CID172962502
Molecular FormulaC24H45N3O5Si
Molecular Weight483.73 g/mol
Exact Mass483.31
IUPAC Nametert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol
SMILESCCO.C[C@@H](NC(CO[Si](C)(C)C(C)(C)C)c1ccc(/C(N)=N/O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O4Si.C2H6O/c1-15(20(26)29-21(2,3)4)24-18(14-28-30(8,9)22(5,6)7)16-10-12-17(13-11-16)19(23)25-27;1-2-3/h10-13,15,18,24,27H,14H2,1-9H3,(H2,23,25);3H,2H2,1H3/t15-,18?;/m1./s1
InChIKeyCBLLCBFKROCTPO-BARLLYERSA-N
XLogP4.16
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.73
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol?
The IUPAC name of tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol (CID 172962502) is tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol.
What is the SMILES notation for tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol?
The canonical SMILES for tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol is CCO.C[C@@H](NC(CO[Si](C)(C)C(C)(C)C)c1ccc(/C(N)=N/O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol?
The InChIKey is CBLLCBFKROCTPO-BARLLYERSA-N. The full InChI is InChI=1S/C22H39N3O4Si.C2H6O/c1-15(20(26)29-21(2,3)4)24-18(14-28-30(8,9)22(5,6)7)16-10-12-17(13-11-16)19(23)25-27;1-2-3/h10-13,15,18,24,27H,14H2,1-9H3,(H2,23,25);3H,2H2,1H3/t15-,18?;/m1./s1.
What are the key properties of tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol?
tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol has a molecular weight of 483.73 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol is sourced from PubChem (CID 172962502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).